[(5-chlorothiophen-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 357892
• 分子式: C23H33ClN4S
• 平均质量: 433.05292
• 单一同位素质量: 432.21144576
• SMILES: s1c(ccc1CN(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1)Cl
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccc(s1)Cl)Cc1ccncc1
• InChI: InChI=1S/C23H33ClN4S/c1-26-12-8-21(9-13-26)28-14-6-20(7-15-28)17-27(16-19-4-10-25-11-5-19)18-22-2-3-23(24)29-22/h2-5,10-11,20-21H,6-9,12-18H2,1H3
• InChIKey: ZZHVMUSCMJFNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(5-chloro-2-thienyl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.195286
• LogD (pH = 7.4): -0.29222524
• Log P: 3.6185782
• 摩尔折射率: 123.6312 cm^3
• 极化性: 48.494762 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -1.8
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7